[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate

C23H27NO5 — CID 19795538

IUPAC[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21
InChIInChI=1S/C23H27NO5/c1-5-14-27-21-15-17(24(6-2)7-3)12-13-20(21)23(28-16(4)25)19-11-9-8-10-18(19)22(26)29-23/h8-13,15H,5-7,14H2,1-4H3
InChIKeyVBUOQDDSLNEVEC-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.26
Rot. Bonds8

About [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate

[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate (PubChem CID 19795538) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate.

Molecular Properties

Compound Name[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
PubChem CID19795538
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
SMILESCCCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21
InChIInChI=1S/C23H27NO5/c1-5-14-27-21-15-17(24(6-2)7-3)12-13-20(21)23(28-16(4)25)19-11-9-8-10-18(19)22(26)29-23/h8-13,15H,5-7,14H2,1-4H3
InChIKeyVBUOQDDSLNEVEC-UHFFFAOYSA-N
XLogP4.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-(diethylamino)-2-ethoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate
CID 19795572
2-[2-butoxy-4-(diethylamino)phenyl]-2-hydroxyindene-1,3-dione
CID 139654151
3-[4-(diethylamino)-2-ethoxyphenyl]-3-[4-(diethylamino)-2-propoxyphenyl]furo[3,4-c]pyridin-1-one
CID 139669641
6'-(diethylamino)-2'-(4-ethyl-N-(4-ethylphenyl)anilino)-3'-propoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139834771
2-[ethyl-[6'-[ethyl(hydroxy)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]ethyl acetate
CID 23597653
3-[2-butoxy-4-(diethylamino)phenyl]-3-(1-butyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 139689106
3-[4-(diethylamino)-2-(2-ethoxyethoxy)phenyl]-3-(1-ethyl-2-methylindol-3-yl)-2-benzofuran-1-one
CID 14366001
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
tert-butyl 7'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620180
(3S)-6'-(diethylamino)-2'-(methylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360871
tert-butyl 6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboperoxoate
CID 139620196
6'-(diethylamino)-2'-(N-propylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139704929

Frequently Asked Questions

What is the IUPAC name of [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The IUPAC name of [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate (CID 19795538) is [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate.
What is the SMILES notation for [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The canonical SMILES for [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate is CCCOc1cc(N(CC)CC)ccc1C1(OC(C)=O)OC(=O)c2ccccc21.
What is the InChIKey of [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
The InChIKey is VBUOQDDSLNEVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-14-27-21-15-17(24(6-2)7-3)12-13-20(21)23(28-16(4)25)19-11-9-8-10-18(19)22(26)29-23/h8-13,15H,5-7,14H2,1-4H3.
What are the key properties of [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate?
[1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate has a molecular weight of 397.47 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(diethylamino)-2-propoxyphenyl]-3-oxo-2-benzofuran-1-yl] acetate is sourced from PubChem (CID 19795538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).